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Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 50005380   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036257
PNG
(((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H41N5O7S/c1-23(2)16-18-37(45(42,43)26-14-7-4-8-15-26)21-29(38)27(19-24-11-5-3-6-12-24)35-31(40)28(20-30(33)39)36-32(41)44-22-25-13-9-10-17-34-25/h3-15,17,23,27-29,38H,16,18-22H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t27-,28-,29+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036261
PNG
((S)-N*1*-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-but...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036251
PNG
(CHEMBL141265 | [(1S,2R)-3-(Benzenesulfonyl-isobuty...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H34N2O5S/c1-22(2)19-30(36(33,34)25-16-10-5-11-17-25)20-27(31)26(18-23-12-6-3-7-13-23)29-28(32)35-21-24-14-8-4-9-15-24/h3-17,22,26-27,31H,18-21H2,1-2H3,(H,29,32)/t26-,27+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036252
PNG
(CHEMBL347671 | {(1S,2R)-1-Benzyl-3-[(4-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)26-15-13-25(30)14-16-26)20-28(33)27(19-23-9-5-3-6-10-23)31-29(34)37-21-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036262
PNG
(CHEMBL348282 | [(1S,2R)-3-(Benzenesulfonyl-cyclohe...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H38N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1,3-6,9-14,17-20,26,29-30,34H,2,7-8,15-16,21-24H2,(H,32,35)/t29-,30+/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036253
PNG
(CHEMBL347431 | {(1S,2R)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28+/m0/s1
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10n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036259
PNG
((S)-N*1*-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesul...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
Show InChI InChI=1S/C30H39N5O6S/c1-20(2)15-16-35(42(3,40)41)19-27(36)25(17-21-9-5-4-6-10-21)33-30(39)26(18-28(31)37)34-29(38)24-14-13-22-11-7-8-12-23(22)32-24/h4-14,20,25-27,36H,15-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1
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13n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined in vitro


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036258
PNG
(((S)-1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesulfo...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-20(2)14-15-32(40(3,37)38)18-25(33)23(16-21-10-6-4-7-11-21)30-27(35)24(17-26(29)34)31-28(36)39-19-22-12-8-5-9-13-22/h4-13,20,23-25,33H,14-19H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t23-,24-,25+/m0/s1
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57n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036260
PNG
(CHEMBL156424 | {(1S,2R)-1-Benzyl-3-[(3-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)16-17-32(38(35,36)26-15-9-14-25(30)19-26)20-28(33)27(18-23-10-5-3-6-11-23)31-29(34)37-21-24-12-7-4-8-13-24/h3-15,19,22,27-28,33H,16-18,20-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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61n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036255
PNG
(CHEMBL154197 | [(1S,2R)-3-(Benzenesulfonyl-benzyl-...)
Show SMILES O[C@H](CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H32N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1-20,29-30,34H,21-24H2,(H,32,35)/t29-,30+/m0/s1
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125n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036254
PNG
(CHEMBL155051 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-m...)
Show SMILES CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H38N2O5S/c1-4-17-34(31,32)28(16-15-21(2)3)19-25(29)24(18-22-11-7-5-8-12-22)27-26(30)33-20-23-13-9-6-10-14-23/h5-14,21,24-25,29H,4,15-20H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
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128n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036264
PNG
(CHEMBL154600 | {(1S,2R)-1-Benzyl-3-[(2-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)28-16-10-9-15-25(28)30)20-27(33)26(19-23-11-5-3-6-12-23)31-29(34)37-21-24-13-7-4-8-14-24/h3-16,22,26-27,33H,17-21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1
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227n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036263
PNG
(CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
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295n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036256
PNG
(CHEMBL154798 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C24H34N2O5S/c1-19(2)14-15-26(32(3,29)30)17-23(27)22(16-20-10-6-4-7-11-20)25-24(28)31-18-21-12-8-5-9-13-21/h4-13,19,22-23,27H,14-18H2,1-3H3,(H,25,28)/t22-,23+/m0/s1
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1.87E+3n/an/an/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound for HIV-1 protease was determined


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036261
PNG
((S)-N*1*-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-but...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31-,32+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036257
PNG
(((S)-1-{(1S,2R)-3-[Benzenesulfonyl-(3-methyl-butyl...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C32H41N5O7S/c1-23(2)16-18-37(45(42,43)26-14-7-4-8-15-26)21-29(38)27(19-24-11-5-3-6-12-24)35-31(40)28(20-30(33)39)36-32(41)44-22-25-13-9-10-17-34-25/h3-15,17,23,27-29,38H,16,18-22H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t27-,28-,29+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036251
PNG
(CHEMBL141265 | [(1S,2R)-3-(Benzenesulfonyl-isobuty...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H34N2O5S/c1-22(2)19-30(36(33,34)25-16-10-5-11-17-25)20-27(31)26(18-23-12-6-3-7-13-23)29-28(32)35-21-24-14-8-4-9-15-24/h3-17,22,26-27,31H,18-21H2,1-2H3,(H,29,32)/t26-,27+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036252
PNG
(CHEMBL347671 | {(1S,2R)-1-Benzyl-3-[(4-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)26-15-13-25(30)14-16-26)20-28(33)27(19-23-9-5-3-6-10-23)31-29(34)37-21-24-11-7-4-8-12-24/h3-16,22,27-28,33H,17-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036262
PNG
(CHEMBL348282 | [(1S,2R)-3-(Benzenesulfonyl-cyclohe...)
Show SMILES O[C@H](CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H38N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1,3-6,9-14,17-20,26,29-30,34H,2,7-8,15-16,21-24H2,(H,32,35)/t29-,30+/m0/s1
PDB
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n/an/a 14n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036253
PNG
(CHEMBL347431 | {(1S,2R)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28+/m0/s1
PDB
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n/an/a 16n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036259
PNG
((S)-N*1*-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesul...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(C)(=O)=O
Show InChI InChI=1S/C30H39N5O6S/c1-20(2)15-16-35(42(3,40)41)19-27(36)25(17-21-9-5-4-6-10-21)33-30(39)26(18-28(31)37)34-29(38)24-14-13-22-11-7-8-12-23(22)32-24/h4-14,20,25-27,36H,15-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t25-,26-,27+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036260
PNG
(CHEMBL156424 | {(1S,2R)-1-Benzyl-3-[(3-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)16-17-32(38(35,36)26-15-9-14-25(30)19-26)20-28(33)27(18-23-10-5-3-6-11-23)31-29(34)37-21-24-12-7-4-8-13-24/h3-15,19,22,27-28,33H,16-18,20-21H2,1-2H3,(H,31,34)/t27-,28+/m0/s1
PDB
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n/an/a 92n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036258
PNG
(((S)-1-{(1S,2R)-1-Benzyl-2-hydroxy-3-[methanesulfo...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C28H40N4O7S/c1-20(2)14-15-32(40(3,37)38)18-25(33)23(16-21-10-6-4-7-11-21)30-27(35)24(17-26(29)34)31-28(36)39-19-22-12-8-5-9-13-22/h4-13,20,23-25,33H,14-19H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t23-,24-,25+/m0/s1
PDB
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n/an/a 100n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036255
PNG
(CHEMBL154197 | [(1S,2R)-3-(Benzenesulfonyl-benzyl-...)
Show SMILES O[C@H](CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H32N2O5S/c34-30(23-33(22-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32-31(35)38-24-27-17-9-3-10-18-27/h1-20,29-30,34H,21-24H2,(H,32,35)/t29-,30+/m0/s1
PDB
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n/an/a 190n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036254
PNG
(CHEMBL155051 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-m...)
Show SMILES CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H38N2O5S/c1-4-17-34(31,32)28(16-15-21(2)3)19-25(29)24(18-22-11-7-5-8-12-22)27-26(30)33-20-23-13-9-6-10-14-23/h5-14,21,24-25,29H,4,15-20H2,1-3H3,(H,27,30)/t24-,25+/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036264
PNG
(CHEMBL154600 | {(1S,2R)-1-Benzyl-3-[(2-chloro-benz...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C29H35ClN2O5S/c1-22(2)17-18-32(38(35,36)28-16-10-9-15-25(28)30)20-27(33)26(19-23-11-5-3-6-12-23)31-29(34)37-21-24-13-7-4-8-14-24/h3-16,22,26-27,33H,17-21H2,1-2H3,(H,31,34)/t26-,27+/m0/s1
PDB
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n/an/a 380n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036263
PNG
(CHEMBL154638 | {(1S,2S)-3-[Benzenesulfonyl-(3-meth...)
Show SMILES CC(C)CCN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H36N2O5S/c1-23(2)18-19-31(37(34,35)26-16-10-5-11-17-26)21-28(32)27(20-24-12-6-3-7-13-24)30-29(33)36-22-25-14-8-4-9-15-25/h3-17,23,27-28,32H,18-22H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
PDB
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n/an/a 450n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036256
PNG
(CHEMBL154798 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[meth...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C24H34N2O5S/c1-19(2)14-15-26(32(3,29)30)17-23(27)22(16-20-10-6-4-7-11-20)25-24(28)31-18-21-12-8-5-9-13-21/h4-13,19,22-23,27H,14-18H2,1-3H3,(H,25,28)/t22-,23+/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50036265
PNG
(CHEMBL155260 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(3-m...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C30H38N2O5S/c1-24(2)18-19-32(38(35,36)23-27-16-10-5-11-17-27)21-29(33)28(20-25-12-6-3-7-13-25)31-30(34)37-22-26-14-8-4-9-15-26/h3-17,24,28-29,33H,18-23H2,1-2H3,(H,31,34)/t28-,29+/m0/s1
PDB
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n/an/a 1.00E+4n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit HIV-1 protease was determined using spectrofluorometric assay.


J Med Chem 38: 581-4 (1995)


BindingDB Entry DOI: 10.7270/Q2SF2V61
More data for this
Ligand-Target Pair